71055351 -OEChem-04262410373D 48 51 0 0 0 0 0 0 0999 V2000 1.2195 -1.7690 1.9729 S 0 0 0 0 0 0 0 0 0 0 0 0 -8.1032 0.7832 1.2181 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.7789 -0.7902 -0.2560 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.1657 -0.2175 1.0914 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.3424 2.2158 -1.0480 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1918 3.1024 0.2923 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4022 0.7487 -0.0149 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5379 0.2293 -1.0100 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6575 0.1724 -0.0549 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1345 0.2056 0.2783 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7989 -1.2889 -0.2781 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0890 -0.9249 1.0878 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2232 -2.2440 0.5773 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9827 0.8252 -0.3177 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7859 0.9016 0.0311 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2773 0.3458 -0.1168 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3975 -1.3965 1.2909 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4841 -0.7665 0.6877 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5354 -1.7439 -1.3893 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4141 -3.6131 0.3363 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4069 1.0107 -0.7464 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7292 0.7381 -1.6511 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7415 1.2871 -0.6525 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0821 0.2574 -0.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7124 2.3364 0.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7142 -3.1073 -1.6273 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1580 -4.0414 -0.7614 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2143 0.9683 -0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8255 3.0763 0.3374 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1970 0.2605 0.3648 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1639 2.4383 0.2132 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3568 1.7215 -0.2975 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8238 1.6923 -0.9581 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5865 -2.2561 1.9311 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4744 -1.1566 0.9029 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9437 -1.0482 -2.1209 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9770 -4.3615 0.9937 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4454 1.5238 -2.3595 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1663 -0.0872 -2.2232 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6141 1.6640 -1.1978 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3047 2.1390 -0.1181 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5316 -0.7630 -0.8001 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2412 -0.8111 -0.1149 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7687 2.8532 0.3748 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2791 -3.4374 -2.4941 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2946 -5.1030 -0.9448 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1887 0.4948 -0.0492 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7854 4.1455 0.5104 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 30 1 0 0 0 0 3 30 1 0 0 0 0 4 30 1 0 0 0 0 5 21 2 0 0 0 0 6 31 2 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 32 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 8 42 1 0 0 0 0 9 11 1 0 0 0 0 9 15 2 0 0 0 0 10 12 2 0 0 0 0 10 14 1 0 0 0 0 11 13 1 0 0 0 0 11 19 2 0 0 0 0 12 17 1 0 0 0 0 13 20 2 0 0 0 0 14 16 2 0 0 0 0 14 33 1 0 0 0 0 15 24 1 0 0 0 0 15 25 1 0 0 0 0 16 18 1 0 0 0 0 16 21 1 0 0 0 0 17 18 2 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 19 26 1 0 0 0 0 19 36 1 0 0 0 0 20 27 1 0 0 0 0 20 37 1 0 0 0 0 22 23 1 0 0 0 0 22 38 1 0 0 0 0 22 39 1 0 0 0 0 23 30 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 24 28 2 0 0 0 0 24 43 1 0 0 0 0 25 29 2 0 0 0 0 25 44 1 0 0 0 0 26 27 2 0 0 0 0 26 45 1 0 0 0 0 27 46 1 0 0 0 0 28 31 1 0 0 0 0 28 47 1 0 0 0 0 29 31 1 0 0 0 0 29 48 1 0 0 0 0 M END > 71055351 > 0.8 > 1 28 20 15 12 2 18 22 25 29 31 27 17 7 14 5 13 6 8 32 26 9 10 3 16 4 30 11 19 24 21 23 > 42 1 -0.2 10 0.1 11 0.03 12 0.1 13 0.1 14 -0.15 16 0.09 17 -0.15 18 -0.15 19 -0.15 2 -0.34 20 -0.15 21 0.54 22 0.3 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.14 29 -0.14 3 -0.34 30 1.02 31 0.54 32 0.4 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.34 42 0.37 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.57 6 -0.57 7 -0.6 8 -0.73 9 0.07 > 5.4 > 9 1 5 acceptor 1 6 acceptor 1 7 cation 1 7 donor 1 8 donor 6 10 12 14 16 17 18 rings 6 11 13 19 20 26 27 rings 6 15 24 25 28 29 31 rings 7 1 7 9 10 11 12 13 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 8 > 043C37F700000001 > 113.8116 > 45.687 > 10 15 17458061611791264008 10050765 1 18267021644383091193 10411042 1 17907862808870350022 10595046 47 18272928311220801605 12730499 353 18408604755847661130 12788726 201 16988568966052047955 13150687 139 17988651822338297350 13383668 254 16844456114011380658 13533116 47 18202282464031676979 13540713 4 18188788213659265498 14150023 79 18334853910130880090 14202776 33 17059790923074940945 14415360 78 17985543601160992152 14461889 52 17894634781442705499 15183329 4 16774074056247513565 173720 79 15068623786222013795 17980427 23 17313945376301869166 18335252 98 18411140264643725155 18608769 82 18188208805880977025 20157964 124 18413670206112023620 220451 1 17561075913449901981 22149856 69 17968959496128835921 22182313 1 18041578982482128858 23081809 10 17346308268779145437 23516275 137 17345779441782761815 23522609 53 17560815312062099633 23569914 152 17040042380037899391 24771293 8 18113617911104027749 24771750 20 17754187684417247325 255183 451 17772482188124987270 2747138 104 17677349251308661169 34797466 226 18341331107006389735 394071 54 18408046212515355041 4073 2 18410295852229489795 4093350 32 18059860532505148487 4098825 35 18272654502507441601 4340502 62 18113897165017688674 44317340 157 18337670794169165725 46194498 28 18269552749903357630 5104073 3 17822847555934229377 5109719 28 18261679250174357496 513532 50 18041278756126648454 54076057 127 18342464737822904955 57527295 17 17829908537918992718 59755656 215 18259703402061479608 6327066 14 18266176322416509916 6669772 16 18407757032214581315 70251023 43 17915188914584847470 > 598.29 19.16 3.84 1.33 33.79 1.91 0.03 -12.6 -1.18 -8.75 -0.46 0.65 0.72 2.13 > 1301.859 > 327.2 > 2 5 10 $$$$